N'-{[1-(quinolin-8-ylmethyl)pyrrolidin-3-yl]methyl}ethanediamide

• ChemBase编号: 592614
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(c2ncccc2ccc1)CN1CC(CNC(=O)C(=O)N)CC1
• Canonical SMILES: NC(=O)C(=O)NCC1CCN(C1)Cc1cccc2c1nccc2
• InChI: InChI=1S/C17H20N4O2/c18-16(22)17(23)20-9-12-6-8-21(10-12)11-14-4-1-3-13-5-2-7-19-15(13)14/h1-5,7,12H,6,8-11H2,(H2,18,22)(H,20,23)
• InChIKey: QTKBWGPRNGUOKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-{[1-(quinolin-8-ylmethyl)pyrrolidin-3-yl]methyl}ethanediamide
• IUPAC传统名: N'-{[1-(quinolin-8-ylmethyl)pyrrolidin-3-yl]methyl}ethanediamide
• 别名: N-{[1-(quinolin-8-ylmethyl)pyrrolidin-3-yl]methyl}ethanediamide

理论计算性质

JChem

• Acid pKa: 13.225361
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9821038
• LogD (pH = 7.4): -1.5005147
• Log P: 0.312562
• 摩尔折射率: 87.0829 cm^3
• 极化性: 34.88574 Å^3
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.1
• LOG S: -2.87
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5